5-methyl-4-(4-methylpiperazin-1-yl)-N-[(1-phenylcyclopentyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 529930
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCC1(c2ccccc2)CCCC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H31N5OS/c1-18-20-22(30-14-12-29(2)13-15-30)27-17-28-24(20)32-21(18)23(31)26-16-25(10-6-7-11-25)19-8-4-3-5-9-19/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,26,31)
• InChIKey: MFKXOUAZQGKDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(4-methylpiperazin-1-yl)-N-[(1-phenylcyclopentyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-(4-methylpiperazin-1-yl)-N-[(1-phenylcyclopentyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-(4-methyl-1-piperazinyl)-N-[(1-phenylcyclopentyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.752041
• LogD (pH = 7.4): 4.390202
• Log P: 4.7445397
• 摩尔折射率: 131.2447 cm^3
• 极化性: 49.72037 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.71
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5